4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde

• ChemBase ID: 169437
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1(c(ccc(c1OC)CN1CCN(CC1)C=O)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C=O
• InChI: InChI=1S/C15H22N2O4/c1-19-13-5-4-12(14(20-2)15(13)21-3)10-16-6-8-17(11-18)9-7-16/h4-5,11H,6-10H2,1-3H3
• InChIKey: QHURJNCDEVRNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
• Synonyms: 4-[(2,3,4-Trimethoxyphenyl)methyl]-1-piperazinecarboxaldehyde; TMZ-F; 4-(2,3,4-Trimethoxybenzyl)-1-piperazinecarboxaldehyde; S 00218; N-Formyl Trimetazidine

Database IDs

• CAS Number: 92700-82-8
• PubChem SID: 162263569
• PubChem CID: 54228886

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.053771928
• LogD (pH = 7.4): 0.45444947
• Log P: 0.466944
• Molar Refractivity: 79.8211 cm^3
• Polarizability: 30.957191 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F701400

N-Formyl Trimetazidine is an impurity of Trimetazidine (T795610).

REFERENCES

• Szwed, H., et al.: Clin. Drug Invest., 19, 1 (2000)
• Thoppil, S., et al.: J. Pharm. Biomed. Anal., 25, 15 (2000)
• Wang, Z., et al.: Pharmazie, 62, 27 (2000)